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Chin. Phys. B, 2021, Vol. 30(5): 056111    DOI: 10.1088/1674-1056/abf10d
Special Issue: SPECIAL TOPIC — Ion beam modification of materials and applications
SPECIAL TOPIC—Ion beam modification of materials and applications Prev   Next  

Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni-Fe-Cr alloys

Shijun Zhao(赵仕俊)
Department of Mechanical Engineering, City University of Hong Kong, Hong Kong, China
Abstract  Concentrated solid-solution alloys (CSAs) have demonstrated promising irradiation resistance depending on their compositions. Under irradiation, various defects can be produced. One of the most important parameters characterizing the defect production and the resulting defect number is the threshold displacement energies (Ed). In this work, we report the results of Ed values in a series of Ni-Fe-Cr concentrated solid solution alloys through molecular dynamics (MD) simulations. Based on several different empirical potentials, we show that the differences in the Ed values and its angular dependence are mainly due to the stiffness of the potential in the intermediate regime. The influences of different alloying elements and temperatures on Ed values in different CSAs are further evaluated by calculating the defect production probabilities. Our results suggest a limited influence of alloying elements and temperature on Ed values in concentrated alloys. Finally, we discuss the relationship between the primary damage and Ed values in different alloys. Overall, this work presents a thorough study on the Ed values in concentrated alloys, including the influence of empirical potentials, their angular dependence, temperature dependence, and effects on primary defect production.
Keywords:  irradiation effects      molecular dynamics      threshold displacement energies      concentrated high-entropy alloys  
Received:  11 January 2021      Revised:  19 March 2021      Accepted manuscript online:  23 March 2021
PACS:  61.72.-y (Defects and impurities in crystals; microstructure)  
  61.80.-x (Physical radiation effects, radiation damage)  
  61.82.-d (Radiation effects on specific materials)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11975193), City University of Hong Kong (Grant No. 9610425), Research Grants Council of Hong Kong, China (Grant No. 21200919), Guangdong Basic and Applied Basic Research Foundation, China (Grant No. 2019A1515011528), Shenzhen Basic Research Program (Grant No. JCYJ20190808181601662), and Sichuan Science and Technology Program (Grant No. 2021YJ0516).
Corresponding Authors:  Shijun Zhao     E-mail:

Cite this article: 

Shijun Zhao(赵仕俊) Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni-Fe-Cr alloys 2021 Chin. Phys. B 30 056111

[1] Gao M C, Yeh J W, Liaw P K and Zhang Y 2016 High-Entropy Alloys
[2] Tsai M H and Yeh J W 2014 Mater. Res. Lett. 2 107
[3] Gludovatz B, Hohenwarter A, Catoor D, Chang E H, George E P and Ritchie R O 2014 Science. 345 1153
[4] Miracle D B and Senkov O N 2017 Acta Mater. 122 448
[5] Zhang Y, Stocks G M, Jin K, Lu C, Bei H, Sales B C, Wang L, Béland L K, Stoller R E, Samolyuk G D, Caro M, Caro A and Weber W J 2015 Nat. Commun. 6 8736
[6] Zhang Y, Zhao S, Weber W J, Nordlund K, Granberg F, Djurabekova F, Granbergc F and Djurabekova F 2017 Curr. Opin. Solid State Mater. Sci. 21 221
[7] Zhao S, Zhang Y and Weber W J 2020 Reference Module in Materials Science and Materials Engineering (Elsevier)
[8] Zhao S 2020 J. Mater. Res. 35 1103
[9] Zhang Y, Jin K, Xue H, Lu C, Olsen R J, Beland L K, Ullah M W, Zhao S, Bei H, Aidhy D S, Samolyuk G D, Wang L, Caro M, Caro A, Stocks G M, Larson B C, Robertson I M, Correa A A and Weber W J 2016 J. Mater. Res. 31 2363
[10] Zhao S, Weber W J and Zhang Y 2017 Jom 69 2084
[11] Anon 2012 S.I. Golubov, A.V. Barashev, R.E. Stoller, (Radiation damage theory, in: R.J.M. Konings (Ed.), Comprehensive Nuclear Materials, vol. 1, Elsevier, Amsterdam, 2012, pp. 357-391)
[12] Osetsky Y N, Béland L K and Stoller R E 2016 Acta Mater. 115 364
[13] Zhao S, Osetsky Y, Barashev A V and Zhang Y 2019 Acta Mater. 173 184
[14] Kinchin G H and Pease R S 1955 Reports Prog. Phys. 18 1
[15] Norgett M, Robinson M and Torrens I 1975 Nucl. Eng. Des. 33 50
[16] Nordlund K, Zinkle S J, Sand A E, Granberg F, Averback R S, Stoller R, Suzudo T, Malerba L, Banhart F, Weber W J, Willaime F, Dudarev S L and Simeone D 2018 Nat. Commun. 9 1084
[17] Gao F and Bacon D J 1993 Philos. Mag. A Phys. Condens. Matter, Struct. Defects Mech. Prop. 67 289
[18] Dimitrov C, Sitaud B and Dimitrov O 1994 J. Nucl. Mater. 208 53
[19] Maury F, Biget M, Vajda P, Lucasson A and Lucasson P 1976 Phys. Rev. B 14 5303
[20] Anon threshold displacement energy in Ni, Al and B2 NiAl-IOPscience
[21] Béland L K, Lu C, Osetskiy Y N, Samolyuk G D, Caro A, Wang L and Stoller R E J 2016 J. Appl. Phys. 119 085901
[22] Liu B, Yuan F, Jin K, Zhang Y and Weber W J 2015 J. Phys.: Condens. Matter 27 435006
[23] Zhao S, Liu B, Samolyuk G D, Zhang Y and Weber W J 2020 J. Nucl. Mater. 529 151941
[24] Nordlund K, Wallenius J and Malerba L 2006 Nucl. Instruments Methods Phys. Res. Sect. B Beam Interact. with Mater. Atoms 246 322
[25] Robinson M, Marks N A and Lumpkin G R 2012 Phys. Rev. B 86 134105
[26] Beeler B, Asta M, Hosemann P and Gronbech-Jensen N J 2016 J. Nucl. Mater. 474 113
[27] Plimpton S 1995 J. Comput. Phys. 117 1
[28] Daw M S and Baskes M I 1984 Phys. Rev. B 29 6443
[29] Bonny G, Castin N and Terentyev D 2013 Model. Simul. Mater. Sci. Eng. 21 085004
[30] Bonny G, Pasianot R C and Malerba L 2009 Model. Simul. Mater. Sci. Eng. 17 25010
[31] Bonny G, Terentyev D, Pasianot R C, Poncé S and Bakaev A 2011 Model. Simul. Mater. Sci. Eng. 19 85008
[32] Béland L K, Tamm A, Mu S, Samolyuk G D D, Osetsky Y N N, Aabloo A, Klintenberg M, Caro A and Stoller R E E 2017 Comput. Phys. Commun. 219 11
[33] Bacon D J, Deng H F and Gao F 1993 J. Nucl. Mater. 205 84
[34] Byggmästar J, Granberg F and Nordlund K 2018 J. Nucl. Mater. 508 530
[35] Bourret A 1971 Phys. Status Solidi 4 813
[36] Lucasson P G and Walker R M 1962 Phys. Rev. 127 485
[37] Vörtler K, Juslin N, Bonny G, Malerba L and Nordlund K 2011 J. Phys. Condens. Matter 23 355007
[38] Zhao S, Stocks G M and Zhang Y 2016 Phys. Chem. Chem. Phys. 18 24043
[39] Zhao S, Osetsky Y and Zhang Y 2017 Acta Mater. 128 391
[40] Becquart C S, Souidi A and Hou M 2002 Phys. Rev. B 66 1
[41] Terentyev D, Lagerstedt C, Olsson P, Nordlund K, Wallenius J, Becquart C S and Malerba L 2006 J. Nucl. Mater. 351 65
[42] Stoller R E, Tamm A, Béland L K, Samolyuk G D, Stocks G M, Caro A, Slipchenko L V, Osetsky Y N, Aabloo A, Klintenberg M and Wang Y 2016 J. Chem. Theory Comput. 12 2871
[43] Béland L K, Osetsky Y N and Stoller R E 2016 Acta Mater. 116 136
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